CARK
发表于 2025-3-30 11:45:56
on systems. This lecture reviews the self-interaction error of standard local and semilocal functional, and points out just how severe this error can be when the exact exchange-correlation hole is not close to the electron it surrounds, as in “stretched . . .”. Also discussed are several attempts to
medium
发表于 2025-3-30 16:27:28
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Ataxia
发表于 2025-3-30 20:25:33
https://doi.org/10.1057/9780333983553 gradient approximations (GGAs) , density functional calculations for bond energies became an inexpensive alternative to traditional . quantum chemical calculations . The recently derived PBE approximation reduces the mean absolute error on a set of 20 small molecules from 31 kcal/mol in
Gourmet
发表于 2025-3-30 23:07:03
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伙伴
发表于 2025-3-31 02:00:04
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